(4-propan-2-ylphenyl) 2-methoxyethanesulfonate

C12H18O4S — CID 162765465

IUPAC(4-propan-2-ylphenyl) 2-methoxyethanesulfonate
SMILESCOCCS(=O)(=O)Oc1ccc(C(C)C)cc1
InChIInChI=1S/C12H18O4S/c1-10(2)11-4-6-12(7-5-11)16-17(13,14)9-8-15-3/h4-7,10H,8-9H2,1-3H3
InChIKeyWNEUKLOCCSUUAY-UHFFFAOYSA-N
MW258.34 g/mol
LogP2.16
Rot. Bonds6

About (4-propan-2-ylphenyl) 2-methoxyethanesulfonate

(4-propan-2-ylphenyl) 2-methoxyethanesulfonate (PubChem CID 162765465) has the molecular formula C12H18O4S and a molecular weight of 258.34 g/mol. Its IUPAC name is (4-propan-2-ylphenyl) 2-methoxyethanesulfonate.

Molecular Properties

Compound Name(4-propan-2-ylphenyl) 2-methoxyethanesulfonate
PubChem CID162765465
Molecular FormulaC12H18O4S
Molecular Weight258.34 g/mol
Exact Mass258.09
IUPAC Name(4-propan-2-ylphenyl) 2-methoxyethanesulfonate
SMILESCOCCS(=O)(=O)Oc1ccc(C(C)C)cc1
InChIInChI=1S/C12H18O4S/c1-10(2)11-4-6-12(7-5-11)16-17(13,14)9-8-15-3/h4-7,10H,8-9H2,1-3H3
InChIKeyWNEUKLOCCSUUAY-UHFFFAOYSA-N
XLogP2.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethane;1-(2-methoxyethylsulfonyl)-4-propan-2-ylbenzene
CID 145380405
1-(2-ethylsulfonylethoxy)-4-propan-2-ylbenzene
CID 64764761
1-(2-methylsulfonylethoxy)-4-propan-2-ylbenzene
CID 64763839
ethane;1-(3-methoxypropoxy)-4-propan-2-ylbenzene
CID 177171107
1-(2-methoxyethylsulfonyl)-3-propan-2-ylbenzene
CID 176665964
ethane;1-(2-methoxyethylsulfonyl)-3-propan-2-ylbenzene
CID 176665963
[4-(1-methoxyethyl)phenyl] methanesulfonate
CID 87297975
N-(3-methoxypropyl)-2-(4-propan-2-ylphenyl)acetamide
CID 110766794
(3-propan-2-ylphenyl) 3-methylbutane-1-sulfonate
CID 56549566
(4-propan-2-ylphenyl) 4-nitrobenzenesulfonate
CID 26944189
1-ethyl-4-(4-propan-2-ylphenoxy)benzene
CID 66612955
(4-tert-butylphenyl) 2-[(2-methylpropan-2-yl)oxy]ethanesulfonate
CID 168776434

Frequently Asked Questions

What is the IUPAC name of (4-propan-2-ylphenyl) 2-methoxyethanesulfonate?
The IUPAC name of (4-propan-2-ylphenyl) 2-methoxyethanesulfonate (CID 162765465) is (4-propan-2-ylphenyl) 2-methoxyethanesulfonate.
What is the SMILES notation for (4-propan-2-ylphenyl) 2-methoxyethanesulfonate?
The canonical SMILES for (4-propan-2-ylphenyl) 2-methoxyethanesulfonate is COCCS(=O)(=O)Oc1ccc(C(C)C)cc1.
What is the InChIKey of (4-propan-2-ylphenyl) 2-methoxyethanesulfonate?
The InChIKey is WNEUKLOCCSUUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4S/c1-10(2)11-4-6-12(7-5-11)16-17(13,14)9-8-15-3/h4-7,10H,8-9H2,1-3H3.
What are the key properties of (4-propan-2-ylphenyl) 2-methoxyethanesulfonate?
(4-propan-2-ylphenyl) 2-methoxyethanesulfonate has a molecular weight of 258.34 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylphenyl) 2-methoxyethanesulfonate is sourced from PubChem (CID 162765465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).